We performed spin-polarized first principles calculations based on DFT with the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof[1]} for the exchange-correlation functional. The plane wave basis sets used projector augmented wave (PAW) pseudopotentials[2]} and the electronic wave functions were expanded with well-converged kinetic energy cutoffs of 75 Ry and 500 Ry for the wavefunctions and charge density, respectively. Dispersion interactions to account for van der Waals interactions between the layers were considered by applying semi-empirical Grimme D2 corrections[3]}.
